Nature of water transport and electro-osmosis in nafion: insights from first-principles molecular dynamics simulations under an electric field

The Journal of Physical Chemistry. B
Yoong-Kee ChoeShi-Aki Hyodo

Abstract

The effects of water content on water transport and electro-osmosis in a representative polymer electrolyte membrane, Nafion, are investigated in detail by means of first-principles molecular dynamics (MD) simulations in the presence of a homogeneous electric field. We have directly evaluated electro-osmotic drag coefficients (the number of water molecules cotransported with proton conduction) from the trajectories of the first-principles MD simulations and also explicitly evaluated factors that contribute to the electro-osmotic drag coefficients. In agreement with previously reported experiments, our calculations show virtually constant values ( approximately 1) of the electro-osmotic drag coefficients for both low and high water content states. Detailed comparisons of each factor contributing to the drag coefficient reveal that an increase in water content increases the occurrence of the Grotthuss-like effective proton transport process, whose contribution results in a decrease in the electro-osmotic drag coefficient. At the same time, an environment that is favorable for the Grotthuss-like effective proton transport process is also favorable for the transport of water arising from water transport occurring beyond the hydrati...Continue Reading

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Citations

May 15, 2009·Physical Chemistry Chemical Physics : PCCP·Yoong-Kee ChoeShi-Aki Hyodo
Jun 18, 2010·Physical Chemistry Chemical Physics : PCCP·Bradley F HabenichtMark E Tuckerman
May 23, 2009·Cryobiology·Ram V Devireddy
Jan 24, 2017·Chemical Reviews·Ahmet Kusoglu, Adam Z Weber
May 27, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Mehmet A Ilhan, Eckhard Spohr
Jul 2, 2014·Physical Chemistry Chemical Physics : PCCP·Jeffrey K ClarkStephen J Paddison
Sep 2, 2009·The Journal of Physical Chemistry. B·Qing ZhaoGerald H Pollack
Apr 23, 2011·The Journal of Physical Chemistry. B·Shulu Feng, Gregory A Voth

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